# Diagram technique for nonorthogonal electron group functions. II. Reduced density matrices and total energy

## Related Articles

- Phase dilemma in density matrix functional theory. Paernal, Katarzyna; Ciolowski, Jerzy // Journal of Chemical Physics;4/1/2004, Vol. 120 Issue 13, p5987
For closed-shell systems, a particular parametrization of coefficients in a configuration interaction (CI) expansion provides a convenient formulation for the search over electronic wave functions constrained by a set of natural orbitals (NOs) and the corresponding occupation numbers that are...

- Large-scale semidefinite programs in electronic structure calculation. Fukuda, Mituhiro; Braams, Bastiaan J.; Nakata, Maho; Overton, Michael L.; Percus, Jerome K.; Yamashita, Makoto; Zhengji Zhao // Mathematical Programming;Feb2007, Vol. 109 Issue 2/3, p553
It has been a long-time dream in electronic structure theory in physical chemistry/chemical physics to compute ground state energies of atomic and molecular systems by employing a variational approach in which the two-body reduced density matrix (RDM) is the unknown variable. Realization of the...

- Correlation energy of many-electron systems: A modified Colleâ€“Salvetti approach. Ragot, Sébastien; Cortona, Pietro // Journal of Chemical Physics;10/22/2004, Vol. 121 Issue 16, p7671
The Colle and Salvetti approach [Theo. Chim. Acta 37, 329 (1975)] to the calculation of the correlation energy of a system is modified in order to explicitly include into the theory the kinetic contribution to the correlation energy. This is achieved by deducing from a many electrons wave...

- Liouvilleâ€“von Neumann molecular dynamics. Jakowski, Jacek; Morokuma, Keiji // Journal of Chemical Physics;6/14/2009, Vol. 130 Issue 22, p224106
We present a novel first principles molecular dynamics scheme, called Liouvilleâ€“von Neumann molecular dynamics, based on Liouvilleâ€“von Neumann equation for density matrices propagation and Magnus expansion of the time-evolution operator. The scheme combines formally accurate...

- The one-electron picture in the Piris natural orbital functional 5 (PNOF5). Piris, Mario; Matxain, Jon; Lopez, Xabier; Ugalde, Jesus // Theoretical Chemistry Accounts: Theory, Computation, & Modeling;Feb2013, Vol. 132 Issue 2, p1
The natural orbital functional theory provides two complementary representations of the one-electron picture in molecules, namely, the natural orbital (NO) representation and the canonical orbital (CO) representation. The former arises directly from the optimization process solving the...

- The Decoherence of Single Electron Quantum Dot Qubit. Yu, Yi-Fu; Li, Wei-Ping; Yin, Ji-Wen; Xiao, Jing-Lin // International Journal of Theoretical Physics;Nov2011, Vol. 50 Issue 11, p3322
On the condition of electric-LO phonon strong coupling in parabolic quantum dot, we obtain the eigenenergies of the ground state and the first-excited state, the eigenfunctions of the ground state and the first-excited state by using variational method of Pekar type. This system in quantum dot...

- The Bardeen-Cooper-Schrieffer approach to electron correlation in the density matrix formalism. Piris, M.; Montero, L.A.; Cruz, N. // Journal of Chemical Physics;7/1/1997, Vol. 107 Issue 1, p180
Defines first and second order electron correlation in reduced density matrices. Examination of the Bardeen-Cooper-Schrieffer ground state for molecules with an even number of electrons; Formalism extended to molecules with an odd number of electrons.

- A parity function for studying the molecular electronic structure. Schmider, Hartmut // Journal of Chemical Physics;12/22/1996, Vol. 105 Issue 24, p11134
Sections through the molecular Wigner function with zero momentum variable are shown to provide important information about the off-diagonal regions of the spinless one-particle reduced density matrix. Since these regions are characteristic for the bonding situation in molecules, the sections...

- One-electron density matrices and energy gradients in second-order electron propagator theory. Cioslowski, Jerzy; Ortiz, J. V. // Journal of Chemical Physics;6/1/1992, Vol. 96 Issue 11, p8379
A formalism for evaluation of the effective first-order density matrices associated with second-order electron propagator theory is described. Computer implementation of this formalism affords first-order density properties, such as dipole moments, and energy gradients. Given an initial state...